4-chloro-9,10-dioxoanthracene-2-carboxylic acid

C15H7ClO4 — CID 19033907

IUPAC4-chloro-9,10-dioxoanthracene-2-carboxylic acid
SMILESO=C(O)c1cc(Cl)c2c(c1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C15H7ClO4/c16-11-6-7(15(19)20)5-10-12(11)14(18)9-4-2-1-3-8(9)13(10)17/h1-6H,(H,19,20)
InChIKeyWRJVLGUSGCVLDE-UHFFFAOYSA-N
MW286.67 g/mol
LogP2.81
Rot. Bonds1

About 4-chloro-9,10-dioxoanthracene-2-carboxylic acid

4-chloro-9,10-dioxoanthracene-2-carboxylic acid (PubChem CID 19033907) has the molecular formula C15H7ClO4 and a molecular weight of 286.67 g/mol. Its IUPAC name is 4-chloro-9,10-dioxoanthracene-2-carboxylic acid.

Molecular Properties

Compound Name4-chloro-9,10-dioxoanthracene-2-carboxylic acid
PubChem CID19033907
Molecular FormulaC15H7ClO4
Molecular Weight286.67 g/mol
Exact Mass286.00
IUPAC Name4-chloro-9,10-dioxoanthracene-2-carboxylic acid
SMILESO=C(O)c1cc(Cl)c2c(c1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C15H7ClO4/c16-11-6-7(15(19)20)5-10-12(11)14(18)9-4-2-1-3-8(9)13(10)17/h1-6H,(H,19,20)
InChIKeyWRJVLGUSGCVLDE-UHFFFAOYSA-N
XLogP2.81
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.67
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-9,10-dioxoanthracene-2-carboxylic acid?
The IUPAC name of 4-chloro-9,10-dioxoanthracene-2-carboxylic acid (CID 19033907) is 4-chloro-9,10-dioxoanthracene-2-carboxylic acid.
What is the SMILES notation for 4-chloro-9,10-dioxoanthracene-2-carboxylic acid?
The canonical SMILES for 4-chloro-9,10-dioxoanthracene-2-carboxylic acid is O=C(O)c1cc(Cl)c2c(c1)C(=O)c1ccccc1C2=O.
What is the InChIKey of 4-chloro-9,10-dioxoanthracene-2-carboxylic acid?
The InChIKey is WRJVLGUSGCVLDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7ClO4/c16-11-6-7(15(19)20)5-10-12(11)14(18)9-4-2-1-3-8(9)13(10)17/h1-6H,(H,19,20).
What are the key properties of 4-chloro-9,10-dioxoanthracene-2-carboxylic acid?
4-chloro-9,10-dioxoanthracene-2-carboxylic acid has a molecular weight of 286.67 g/mol, XLogP of 2.81, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-9,10-dioxoanthracene-2-carboxylic acid is sourced from PubChem (CID 19033907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).